Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.05 8 0.0147 0.49 3 10.5 0.31 3 1.2796 7.51 2 3.67 19 0.0188 0.44 4 10.4 0.36 4 1.4479 10.58 3 3.89 13 0.0143 0.36 12 11.3 0.28 5 1.6573 11.17 4 3.92 17 0.0202 0.45 8 10.6 0.27 4 1.5174 11.08 5 3.93 16 0.0209 0.65 7 10.2 0.32 5 1.3520 7.17 6 3.98 11 0.0158 0.48 6 10.9 0.33 5 1.7176 9.86 7 4.10 8 0.0190 0.69 6 10.3 0.34 5 1.5579 10.16 8 4.26 15 0.0241 0.65 6 10.4 0.33 5 1.3054 6.97 9 4.28 15 0.0191 0.64 5 12.2 0.36 4 1.3989 7.31 10 4.35 18 0.0219 0.59 7 11.4 0.33 4 1.6063 10.73 11 4.37 15 0.0205 0.47 5 11.7 0.35 3 1.3706 10.48 12 4.51 19 0.0191 0.49 8 12.5 0.33 4 1.3658 7.38 13 4.58 17 0.0197 0.64 6 12.3 0.38 7 1.7941 10.94 14 4.61 23 0.0235 0.61 5 11.0 0.29 6 1.5847 8.58 15 4.63 18 0.0227 0.50 8 12.3 0.28 3 1.6114 11.18 16 4.64 21 0.0204 0.64 9 11.9 0.41 7 1.6244 11.17 17 4.81 24 0.0218 0.56 10 12.1 0.30 4 1.5951 11.14 18 4.81 18 0.0237 0.65 8 12.6 0.34 4 1.5239 10.92 19 4.88 23 0.0247 0.61 7 13.1 0.30 5 1.5982 10.86 20 4.90 25 0.0202 0.49 9 14.8 0.32 5 1.5119 7.92 Ave 4.31 17 0.0203 0.56 7 11.6 0.33 5 1.5210 9.65 +/- 0.46 5 0.0028 0.09 2 1.1 0.04 1 0.1370 1.61 Min 3.05 8 0.0143 0.36 3 10.2 0.27 3 1.2796 6.97 Max 4.90 25 0.0247 0.69 12 14.8 0.41 7 1.7941 11.18 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - H LEU 17 2.90 6 0.19 0.65 * ++ + + + peak 56 Upper HA PHE 21 - QG2 VAL 22 4.78 11 0.27 0.61 + +++++ ++ *+ + peak 2425 Upper HG13 ILE 42 - HA VAL 43 4.34 18 0.13 0.16 +* +++++++++ +++++++ peak 276 Upper HA ALA 45 - H VAL 103 5.50 7 0.08 0.17 + * + ++ + + peak 1123 Upper HB2 LEU 47 - QG2 VAL 71 5.50 7 0.09 0.31 + + + *+++ peak 2283 Upper HB2 GLN 51 - HA ILE 63 5.50 8 0.08 0.21 + + +++ *+ + peak 325 Upper QD2 LEU 59 - H TYR 60 4.89 7 0.07 0.45 + * +++ ++ peak 2203 Upper H GLY 101 - HG13 ILE 102 5.50 10 0.09 0.21 +*++++ + ++ + peak 1954 Upper HA GLU 133 - HH2 TRP 135 5.28 7 0.13 0.39 ++ * + +++ peak 373 Upper HA LEU 138 - QD1 LEU 138 3.07 6 0.07 0.24 ++ * + ++ peak 1366 VdW HA THR 39 - CD PRO 40 2.60 18 0.27 0.30 +++++*++++++++ + +++ VdW CG1 VAL 64 - C VAL 64 2.90 6 0.10 0.33 + + + +* + VdW N VAL 79 - CG2 VAL 79 2.85 6 0.09 0.22 + + + *+ + VdW C PHE 132 - N GLU 134 2.95 6 0.16 0.21 ++ + *++ VdW C PHE 132 - H GLU 134 2.45 7 0.16 0.24 ++ + + *++ VdW O PHE 132 - CD1 TRP 135 2.90 7 0.08 0.24 ++ + + *++ VdW O PHE 132 - HD1 TRP 135 2.30 7 0.10 0.28 ++ + + *++ VdW CD1 TRP 135 - C TRP 135 3.10 7 0.12 0.32 + + +* + + + VdW CE3 TRP 135 - N LYS 136 3.05 7 0.07 0.21 ++ + + ++* VdW HD1 TRP 135 - N LYS 136 2.45 6 0.11 0.41 + ++ + + * Angle PSI LEU 47 94.00 144.00 9 4.69 8.59 + +++ ++ +* + Angle PHI ILE 119 -78.00 -50.00 6 3.12 8.99 + *+ + ++ Angle PSI GLU 133 -49.00 -29.00 20 8.91 11.18 ++++++++++++++*+++++ Angle PHI GLU 134 -77.00 -57.00 20 7.83 9.35 +++++++++*++++++++++ Angle PSI GLU 134 -50.00 -30.00 6 4.46 7.70 + + + + + * Angle PSI TRP 135 -52.00 -32.00 13 6.99 11.17 +++ ++ ++ + +*+++ 10 violated distance constraints. 6 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.94 +/- 2.13 A (3.72..13.00 A) Average heavy atom RMSD to mean : 7.16 +/- 2.16 A (3.99..13.33 A)